2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine

C16H26FNO2S — CID 106730175

IUPAC2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-4-10-18-12-15(9-11-21(19,20)13(2)3)14-5-7-16(17)8-6-14/h5-8,13,15,18H,4,9-12H2,1-3H3
InChIKeyOYFLAVGZMBBLCA-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.12
Rot. Bonds9

About 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine

2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine (PubChem CID 106730175) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
PubChem CID106730175
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC Name2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-4-10-18-12-15(9-11-21(19,20)13(2)3)14-5-7-16(17)8-6-14/h5-8,13,15,18H,4,9-12H2,1-3H3
InChIKeyOYFLAVGZMBBLCA-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-6-methyl-N-propylheptan-1-amine
CID 83169177
N-ethyl-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-amine
CID 106730122
2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
CID 106730104
2-(4-fluorophenyl)-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
CID 79437459
2-(4-chlorophenyl)-N-methyl-4-propan-2-ylsulfonylbutan-1-amine
CID 106730148
4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine
CID 106730134
2-(4-fluorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 79437798
2-phenyl-N-propyl-5-propylsulfonylpentan-1-amine
CID 106735539
2-(4-fluorophenyl)-N-methylhexan-1-amine
CID 79442456
N-[(1S)-1-(4-fluorophenyl)ethyl]propane-1-sulfonamide
CID 81349430
2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 79438534
3-(2-chlorophenyl)-2-(4-fluorophenyl)-N-propylpropan-1-amine
CID 79432134

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine (CID 106730175) is 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine is CCCNCC(CCS(=O)(=O)C(C)C)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
The InChIKey is OYFLAVGZMBBLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2S/c1-4-10-18-12-15(9-11-21(19,20)13(2)3)14-5-7-16(17)8-6-14/h5-8,13,15,18H,4,9-12H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine has a molecular weight of 315.45 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 106730175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).